N-ethyl-5-methoxy-1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 563032
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1ccc(SC)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H24N2O2S/c1-5-23(14-15-6-9-18(26-4)10-7-15)21(24)20-13-16-12-17(25-3)8-11-19(16)22(20)2/h6-13H,5,14H2,1-4H3
• InChIKey: SWNVZZPZISRWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methoxy-1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-5-methoxy-1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}indole-2-carboxamide
• 别名: N-ethyl-5-methoxy-1-methyl-N-[4-(methylthio)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0655046
• LogD (pH = 7.4): 4.0655046
• Log P: 4.0655046
• 摩尔折射率: 109.3738 cm^3
• 极化性: 42.672596 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6